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La3Pr7Ho2

Alexandria ALEX

Alex-ID: agm005607335 · Space group: R-3m (#166)

Basic Information

Formula
La3Pr7Ho2
Alex-ID
agm005607335
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
449.61
ų
Cell a
6.7502
Å
Cell b
6.7502
Å
Cell c
12.0421
Å
α angle
73.72
°
β angle
73.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr7Ho2
La
3.00 · 25.0%
Pr
7.00 · 58.3%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2580
eV/atom
Formation energy
0.2530
eV/atom
Corrected total energy
-54.3904
eV
Raw total energy
-54.3904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
21.2690
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

La3Pr5 Pr LaHo2

Computed at

2023-06-13 09:56:20.646896

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607335).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005607335
data_agm005607335
_cell_length_a     6.75016
_cell_length_b     6.75016
_cell_length_c     12.04213
_cell_angle_alpha  73.72351
_cell_angle_beta   73.72352
_cell_angle_gamma  60.00000
_cell_volume       449.61195
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.15083 0.15083 0.54751 1.00000
  La3 La 0.84917 0.84917 0.45249 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.07844 0.58622 0.74912 1.00000
  Pr3 Pr 0.58622 0.58622 0.74912 1.00000
  Pr4 Pr 0.58622 0.07844 0.74912 1.00000
  Pr5 Pr 0.92156 0.41378 0.25088 1.00000
  Pr6 Pr 0.41378 0.92156 0.25088 1.00000
  Pr7 Pr 0.41378 0.41378 0.25088 1.00000
  Ho1 Ho 0.33409 0.33409 0.99772 1.00000
  Ho2 Ho 0.66591 0.66591 0.00228 1.00000
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